Chemical ID: 6841524

c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3cc[nH+]cc3
Chemical ID:
6841524
Name [?]:
[4-hydroxy-6-(1H-pyridin-4-yl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)methanone
SMILES [?]:
c1cc(sc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3cc[nH+]cc3
InChi [?]:
InChI=1/C15H12F3N3O2S2/c16-15(17,18)14(23)10(12(22)9-2-1-7-25-9)11(20-13(24)21-14)8-3-5-19-6-4-8/h1-7,10-11,23H,(H2,20,21,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,25,22,24,5,20,3,8,9,6,11,14,15,16,17,18,23,10,13,7,19,12,4/E:(3,4)(5,6)(16,17,18)/rA:25cCCCSCCOCCNCSNCCFFFOCCCN+CC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s11;s8s13;s14;s15;s15;s15;s14;s9;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13F3N3O2S2+
All Atoms:38
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:-24.4813
Area:487.44
Solvation:-36.6673
Coulombic:-59.2693
Bond Count [?]
All:27
Single:20
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.41
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.17
LogP (Chemaxon):2.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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